DL POLY: Difference between revisions

From SklogWiki
Jump to navigation Jump to search
m (Placed external links at foot of page.)
m (Added note on DL_POLY_4)
Line 27: Line 27:
DL_POLY_3 was designed for simulations of order 100,000 to 1,000,000 atoms running on up to 1000 processors.  
DL_POLY_3 was designed for simulations of order 100,000 to 1,000,000 atoms running on up to 1000 processors.  
*DL_POLY_3 does not handle rigid body molecules.
*DL_POLY_3 does not handle rigid body molecules.
==DL_POLY_4==
The first DL_POLY_4 release is expected early in 2010.
==DL_MULTI==
==DL_MULTI==
A DL_POLY package to simulate rigid molecules with multipoles.
A DL_POLY package to simulate rigid molecules with multipoles.

Revision as of 14:22, 1 July 2009

DL_POLY is a general purpose serial and parallel molecular dynamics simulation package developed at Daresbury Laboratory by W. Smith, T.R. Forester and I.T. Todorov.

Units

DL_POLY employs an interesting set of units which have molecular relevance:

physical quantity symbol unit value
time seconds (picoseconds)
length metres (Angstroms)
mass kilograms (amu)
charge Coulombs (electron charge)
energy Joules = 10 J mol
pressure Pascal = 166.054 bar
Planck constant
Boltzmann constant

DL_POLY_2

DL_POLY_2 was designed for simulations of up to 30,000 atoms and on parallel computers using up to 100 processors.

DL_POLY_3

DL_POLY_3 was designed for simulations of order 100,000 to 1,000,000 atoms running on up to 1000 processors.

  • DL_POLY_3 does not handle rigid body molecules.

DL_POLY_4

The first DL_POLY_4 release is expected early in 2010.

DL_MULTI

A DL_POLY package to simulate rigid molecules with multipoles.

References

  1. W. Smith and T. R. Forester "DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package", Journal of Molecular Graphics 14 pp. 136-141 (1996)
  2. W. Smith, C. W. Yong and P. M. Rodger "DL_POLY: application to molecular simulation", Molecular Simulation 28 pp. 385-471 (2002)

External links